Theoretical prediction of efficient Cu-based dual-atom alloy catalysts for electrocatalytic nitrate reduction to ammonia via high-throughput first-principles calculations

Electrocatalytic nitrate (NO3‒) reduction reaction (eNO3RR) to produce valuable ammonia (NH3) is a promising strategy for achieving wastewater treatment and energy conversion. Very recently, dual-atom alloy (DAA) catalysts, featuring active...